(1S,3R,3aR,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-ol

C20H32O — CID 162961936

IUPAC(1S,3R,3aR,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-ol
SMILESC=C(C)[C@H]1C[C@@H](O)[C@]2(C)CC=C(C)CC/C=C(\C)CC[C@@H]12
InChIInChI=1S/C20H32O/c1-14(2)17-13-19(21)20(5)12-11-16(4)8-6-7-15(3)9-10-18(17)20/h7,11,17-19,21H,1,6,8-10,12-13H2,2-5H3/b15-7+,16-11?/t17-,18+,19-,20-/m1/s1
InChIKeyYUHFWLZIGAFAIH-CEOCHVEBSA-N
MW288.48 g/mol
LogP5.42
Rot. Bonds1

About (1S,3R,3aR,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-ol

(1S,3R,3aR,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-ol (PubChem CID 162961936) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (1S,3R,3aR,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-ol.

Molecular Properties

Compound Name(1S,3R,3aR,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-ol
PubChem CID162961936
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(1S,3R,3aR,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-ol
SMILESC=C(C)[C@H]1C[C@@H](O)[C@]2(C)CC=C(C)CC/C=C(\C)CC[C@@H]12
InChIInChI=1S/C20H32O/c1-14(2)17-13-19(21)20(5)12-11-16(4)8-6-7-15(3)9-10-18(17)20/h7,11,17-19,21H,1,6,8-10,12-13H2,2-5H3/b15-7+,16-11?/t17-,18+,19-,20-/m1/s1
InChIKeyYUHFWLZIGAFAIH-CEOCHVEBSA-N
XLogP5.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3R,3aR,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-ol?
The IUPAC name of (1S,3R,3aR,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-ol (CID 162961936) is (1S,3R,3aR,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-ol.
What is the SMILES notation for (1S,3R,3aR,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-ol?
The canonical SMILES for (1S,3R,3aR,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-ol is C=C(C)[C@H]1C[C@@H](O)[C@]2(C)CC=C(C)CC/C=C(\C)CC[C@@H]12.
What is the InChIKey of (1S,3R,3aR,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-ol?
The InChIKey is YUHFWLZIGAFAIH-CEOCHVEBSA-N. The full InChI is InChI=1S/C20H32O/c1-14(2)17-13-19(21)20(5)12-11-16(4)8-6-7-15(3)9-10-18(17)20/h7,11,17-19,21H,1,6,8-10,12-13H2,2-5H3/b15-7+,16-11?/t17-,18+,19-,20-/m1/s1.
What are the key properties of (1S,3R,3aR,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-ol?
(1S,3R,3aR,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-ol has a molecular weight of 288.48 g/mol, XLogP of 5.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aR,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-3-ol is sourced from PubChem (CID 162961936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).